Fenvalerate_CONF17_water

Title:	Fenvalerate_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459786
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF17_water
Cl	-2.493535	-1.528946	2.799960
O	2.718691	0.704749	-0.392567
O	2.014765	-0.342370	-2.249016
O	-2.629580	1.155348	0.513286
N	3.850018	3.816290	-0.576821
C	2.665382	-1.637032	-0.310410
C	2.988649	-2.871351	-1.157107
C	1.380613	-1.706135	0.497466
C	4.321126	-2.684995	-1.875628
C	3.035947	-4.117216	-0.281151
C	2.453877	-0.387071	-1.131008
C	0.192463	-2.148394	-0.077905
C	1.348330	-1.212519	1.797589
C	2.054911	1.925791	-0.724477
C	-0.998802	-2.113529	0.629761
C	0.163117	-1.159578	2.515583
C	0.907114	2.105985	0.237038
C	-1.003760	-1.608414	1.920091
C	-0.332219	1.592038	-0.132233
C	1.101078	2.654747	1.497059
C	-1.388920	1.654631	0.766222
C	3.058798	2.983679	-0.631022
C	0.036930	2.702192	2.386454
C	-1.205785	2.209978	2.028368
C	-3.074182	0.922391	-0.763767
C	-3.714743	-0.285884	-0.993303
C	-2.973299	1.876480	-1.768266
C	-4.254683	-0.544658	-2.245249
C	-3.506425	1.598925	-3.018829
C	-4.147325	0.391788	-3.263859
H	3.493202	-1.463930	0.383659
H	2.207115	-3.007678	-1.910133
H	4.322430	-1.824033	-2.545039
H	5.134411	-2.550380	-1.159081
H	4.556324	-3.562467	-2.479017
H	3.783001	-4.014075	0.508984
H	3.304431	-4.990570	-0.876397
H	2.077226	-4.328331	0.192505
H	0.179955	-2.525728	-1.092760
H	2.259392	-0.857982	2.262756
H	1.695267	1.913942	-1.756922
H	-1.911257	-2.468424	0.171539
H	0.154662	-0.766591	3.523120
H	-0.454868	1.147842	-1.112102
H	2.066496	3.045105	1.793159
H	0.175709	3.130711	3.369871
H	-2.035161	2.250620	2.722999
H	-3.800690	-1.010610	-0.193646
H	-2.491498	2.827993	-1.583902
H	-4.757861	-1.485900	-2.421420
H	-3.426561	2.339708	-3.803451
H	-4.563983	0.185451	-4.240632

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.732026
O2	C11	1.344430
O2	C14	1.428885
O3	C11	1.201981
O4	C25	1.372153
O4	C21	1.361065
N5	C22	1.149873
C6	H31	1.094067
C6	C8	1.519233
C6	C7	1.531320
C6	C11	1.510138
C7	C9	1.525286
C7	H32	1.093814
C7	C10	1.523718
C8	C12	1.392245
C8	C13	1.391050
C9	H33	1.090582
C9	H34	1.092242
C9	H35	1.090575
C10	H37	1.090481
C10	H36	1.092264
C10	H38	1.089984
C12	C15	1.386044
C12	H39	1.082806
C13	H40	1.082641
C13	C16	1.386740
C14	H41	1.093356
C14	C22	1.461386
C14	C17	1.508118
C15	C18	1.385683
C15	H42	1.080968
C16	H43	1.081499
C16	C18	1.384798
C17	C20	1.387953
C17	C19	1.391563
C19	H44	1.082819
C19	C21	1.388437
C20	H45	1.082629
C20	C23	1.387691
C21	C24	1.391029
C23	C24	1.383778
C23	H46	1.081664
C24	H47	1.082603
C25	C27	1.389058
C25	C26	1.386699
C26	H48	1.082620
C26	C28	1.387756
C27	H49	1.082358
C27	C29	1.387504
C28	C30	1.387812
C28	H50	1.081740
C29	H51	1.082021
C29	C30	1.388514
C30	H52	1.081788

Solvation input


CPCM Dielectric	-0.03604589Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.64104588	Eh
Nuclear Repulsion	3107.56688790	Eh
Electronic Energy	-4814.20793379	Eh
One Electron Energy	-8509.66674765	Eh
Two Electron Energy	3695.45881386	Eh
Potential Energy	-3407.17856312	Eh
Kinetic Energy	1700.53751723	Eh
Virial Ratio	2.00358918
Dispersion correction	-0.035033794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.60232	-15.14349	-0.54117
y	-15.13194	13.82807	-1.30387
z	-13.29379	13.39252	0.09873
μ [Debye]			3.59706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64104588	Eh
Final Single Point Energy	-1706.67607968
CPCM Dielectric	-0.03604589	Eh
Nuclear Repulsion	3107.5668879	Eh
Dispersion correction	-0.035033794	Eh

Report data

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